3-Iodobenzonitrile

HCID 144341CAS 69113-59-3

기본 정보

표준 SMILES: N#Cc1cccc(I)c1
InChIKey: BGARPMGQRREXLN-UHFFFAOYSA-N
분자식: C7H4IN
평균 분자량: 229.02 g/mol
단동위원소 질량: 228.93884713

이름 및 식별자

우선 이름: 3-Iodobenzonitrile
IUPAC: 3-iodobenzonitrile
영어명: 3-Iodobenzonitrile
분자식: C7H4IN
분자량: 229.02

이름 및 동의어

3-Iodobenzonitrile69113-59-3DTXSID20219177RefChem:94453DTXCID40141668675-841-5BGARPMGQRREXLN-UHFFFAOYSA-Nm-iodobenzonitrile1-Cyano-3-iodobenzeneBenzonitrile, 3-iodo-MFCD000797623-iodo-benzonitrile

이름 더 보기

3-lodobenzonitrile3-Cyanoiodobenzene3-Cyano-1-iodobenzene1-Iodo-3-cyanobenzene3-Iodobenzonitrile>3-Iodobenzonitrile,97%

3-Iodobenzonitrile, 98%CS-W010393AC-4098PS-77413-iodobenzenecarbonitrileZ578997248-Methyl3-iodobenzenecyanide

데이터베이스 식별자

CAS: 69113-59-3
PubChem CID: 144341
DTXSID: DTXSID20219177
EC Number: 675-841-5
Nikkaji: J337.236G

물성

구조 계산 물성

XLogP: 3
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 135

물리화학적 성질

녹는점: 40 · 40-43 °C(lit.)
끓는 점: 260.1 · 260.1±23.0 °C(Predicted)
밀도: 1.91 · 1.91±0.1 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: White to Light yellow to Dark green
InChI: InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey: BGARPMGQRREXLN-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(I)=C1

화학적 성질

white to off-white crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (66.7%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 36/37/39-26-37/39-24/25
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-Iodobenzonitrile may be used as a starting reagent in the synthesis of tetrachloroisophthalo-[14C]-nitrile (TCIN). It may also be used in the preparation of:1-(3-iodophenyl)-3-{2-[4-(trifluoromethyl)-1-piperidinyl]ethyl}-2-imidazolidinonepiperidine derivativechiral amino acid anilide

일반 설명3-Iodobenzonitrile is a halogenated aromatic nitrile. Its standard (ρ° = 0.1MPa) molar enthalpy of formation was determined by combustion calorimetry.